2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one

C17H12BrF3N4O2 — CID 55876203

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)cc(C2CC2)nn1Cc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C17H12BrF3N4O2/c18-11-5-3-10(4-6-11)15-23-22-14(27-15)8-25-16(26)12(17(19,20)21)7-13(24-25)9-1-2-9/h3-7,9H,1-2,8H2
InChIKeyUMHRSZVJGHJOEU-UHFFFAOYSA-N
MW441.21 g/mol
LogP4.00
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 55876203) has the molecular formula C17H12BrF3N4O2 and a molecular weight of 441.21 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID55876203
Molecular FormulaC17H12BrF3N4O2
Molecular Weight441.21 g/mol
Exact Mass440.01
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)cc(C2CC2)nn1Cc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C17H12BrF3N4O2/c18-11-5-3-10(4-6-11)15-23-22-14(27-15)8-25-16(26)12(17(19,20)21)7-13(24-25)9-1-2-9/h3-7,9H,1-2,8H2
InChIKeyUMHRSZVJGHJOEU-UHFFFAOYSA-N
XLogP4.00
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one (CID 55876203) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one is O=c1c(C(F)(F)F)cc(C2CC2)nn1Cc1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is UMHRSZVJGHJOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N4O2/c18-11-5-3-10(4-6-11)15-23-22-14(27-15)8-25-16(26)12(17(19,20)21)7-13(24-25)9-1-2-9/h3-7,9H,1-2,8H2.
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 441.21 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 55876203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).